N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-[(dimethylcarbamoyl)amino]-N-methylacetamide

• ChemBase编号: 630996
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(C(=O)CNC(=O)N(C)C)C)CCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)CNC(=O)N(C)C
• InChI: InChI=1S/C20H30N4O2/c1-22(2)20(26)21-13-19(25)23(3)17-9-6-10-24(14-17)18-11-15-7-4-5-8-16(15)12-18/h4-5,7-8,17-18H,6,9-14H2,1-3H3,(H,21,26)
• InChIKey: YTQFJKWUMRRAGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-[(dimethylcarbamoyl)amino]-N-methylacetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-[(dimethylcarbamoyl)amino]-N-methylacetamide
• 别名: N~1~-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N~2~-[(dimethylamino)carbonyl]-N~1~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 15.108733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1334414
• LogD (pH = 7.4): -0.5024916
• Log P: 1.0225861
• 摩尔折射率: 103.1106 cm^3
• 极化性: 39.57642 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.42
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4